bupirimate_CONF109_octanol

Title:	bupirimate_CONF109_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380777
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H24N4O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
bupirimate_CONF109_octanol
S	-1.688191	-1.465487	-0.880645
O	-0.653427	-0.896080	0.260491
O	-1.714854	-2.880436	-0.615522
O	-1.246932	-0.946977	-2.152092
N	1.876207	2.155516	-0.517505
N	-0.252345	1.334499	0.102511
N	-3.146916	-0.846006	-0.522895
N	0.171614	3.592428	-0.012517
C	1.984721	-1.627109	-0.538149
C	2.200238	-2.334195	0.803723
C	1.512281	-0.205324	-0.419861
C	3.270185	-1.700308	1.681942
C	2.323611	0.918079	-0.654453
C	0.221091	0.123381	-0.045416
C	3.444084	-2.433325	3.003561
C	0.604918	2.326839	-0.139776
C	3.746733	0.772972	-1.090646
C	-1.111268	3.966202	0.536877
C	-3.396805	0.554699	-0.849343
C	-3.759479	-1.281828	0.728841
C	-1.175657	3.887207	2.053772
H	2.916333	-1.654216	-1.105984
H	1.275483	-2.208493	-1.132387
H	2.474850	-3.372994	0.596487
H	1.256519	-2.377586	1.354205
H	4.224275	-1.688889	1.145455
H	3.017006	-0.654646	1.881328
H	2.518338	-2.432507	3.582667
H	3.731282	-3.475190	2.847123
H	4.215919	-1.970101	3.620043
H	4.215296	1.750390	-1.179236
H	3.814127	0.273909	-2.059104
H	4.325138	0.176766	-0.384193
H	0.872915	4.308311	-0.108694
H	-1.312998	4.985585	0.208758
H	-1.885520	3.339142	0.095328
H	-2.988989	0.810392	-1.822652
H	-2.985836	1.231081	-0.098625
H	-4.475796	0.689581	-0.895144
H	-3.638499	-2.350849	0.876691
H	-3.356785	-0.748752	1.593277
H	-4.826156	-1.077484	0.662324
H	-2.155973	4.208727	2.408483
H	-0.426674	4.532555	2.514462
H	-1.011577	2.868806	2.406147

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N7	1.624691
S1	O3	1.439820
S1	O4	1.442269
S1	O2	1.642301
O2	C14	1.377556
N5	C13	1.322942
N5	C16	1.337238
N6	C14	1.308752
N6	C16	1.333545
N7	C20	1.460143
N7	C19	1.459790
N8	C18	1.444758
N8	H34	1.006758
N8	C16	1.343750
C9	C11	1.502885
C9	H23	1.092769
C9	C10	1.532005
C9	H22	1.091363
C10	H25	1.093398
C10	H24	1.094286
C10	C12	1.522455
C11	C14	1.383990
C11	C13	1.405462
C12	C15	1.521260
C12	H26	1.094640
C12	H27	1.094195
C13	C17	1.495526
C15	H30	1.091034
C15	H29	1.091988
C15	H28	1.091957
C17	H31	1.087541
C17	H32	1.091566
C17	H33	1.090454
C18	C21	1.520315
C18	H35	1.089724
C18	H36	1.089787
C19	H37	1.085828
C19	H39	1.088353
C19	H38	1.090855
C20	H40	1.085957
C20	H42	1.088109
C20	H41	1.092512
C21	H45	1.090060
C21	H43	1.090970
C21	H44	1.090727

Solvation input


CPCM Dielectric	-0.02495639Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1352.85769197	Eh
Nuclear Repulsion	2081.73782958	Eh
Electronic Energy	-3434.59552155	Eh
One Electron Energy	-5988.32475219	Eh
Two Electron Energy	2553.72923064	Eh
Potential Energy	-2700.56979770	Eh
Kinetic Energy	1347.71210573	Eh
Virial Ratio	2.00381802
Dispersion correction	-0.023484784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.35609	-9.94351	-0.58742
y	4.44892	-2.53735	1.91158
z	16.19553	-15.02052	1.17501
μ [Debye]			5.89557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1352.85769197	Eh
Final Single Point Energy	-1352.88117675
CPCM Dielectric	-0.02495639	Eh
Nuclear Repulsion	2081.73782958	Eh
Dispersion correction	-0.023484784	Eh

Report data

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